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PUBCHEM-ZINC04548080

 MMsINC code: MMs03132093
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC12CCCC2
InChI:   InChI=1/C16H25N3O3/c1-11-6-2-3-7-12(11)17-13(20)10-19-14(21)16(18-15(19)22)8-4-5-9-16/h11-12H,2-10H2,1H3,(H,17,20)(H,18,22)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=20.1511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.83589  SlogP: 1.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563149  Sterimol/B1: 2.46085  Sterimol/B2: 3.10587  Sterimol/B3: 3.91782
  Sterimol/B4: 6.81451  Sterimol/L: 15.9986 
 
 Surface and Volume Properties
  Accessible surface: 555.647  Positive charged surface: 406.221  Negative charged surface: 149.427  Volume: 298.375
  Hydrophobic surface: 412.718  Hydrophilic surface: 142.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.